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qp2/plugins/local/tc_progs/save_bitcpsileft_for_qmcchem.irp.f
2024-05-07 18:27:09 +02:00

96 lines
1.8 KiB
Fortran

program save_bitcpsileft_for_qmcchem
implicit none
read_wf = .True.
TOUCH read_wf
call main()
end
subroutine main()
implicit none
integer :: iunit
logical :: exists
double precision :: e_ref
print *, ' '
print *, ' ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~'
print *, ' call save_for_qmcchem before '
print *, ' ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~'
print *, ' '
call write_lr_spindeterminants()
e_ref = 0.d0
iunit = 13
open(unit=iunit, file=trim(ezfio_filename)//'/simulation/e_ref', action='write')
call ezfio_has_fci_energy_pt2(exists)
if(.not.exists) then
call ezfio_has_fci_energy(exists)
if(.not.exists) then
call ezfio_has_cisd_energy(exists)
if(.not.exists) then
call ezfio_has_tc_scf_tcscf_energy(exists)
if(exists) then
call ezfio_get_tc_scf_tcscf_energy(e_ref)
endif
else
call ezfio_get_cisd_energy(e_ref)
endif
else
call ezfio_get_fci_energy(e_ref)
endif
else
call ezfio_get_fci_energy_pt2(e_ref)
endif
write(iunit,*) e_ref
close(iunit)
end
! --
subroutine write_lr_spindeterminants()
use bitmasks
implicit none
integer :: k, l
double precision, allocatable :: buffer(:,:)
PROVIDE psi_bitcleft_bilinear_matrix_values
print *, ' saving left determinants'
print *, ' assuming save_for_qmc called before to save right determinants'
print *, ' N_det = ', N_det
print *, ' N_states = ', N_states
allocate(buffer(N_det,N_states))
do l = 1, N_states
do k = 1, N_det
buffer(k,l) = psi_bitcleft_bilinear_matrix_values(k,l)
enddo
enddo
call ezfio_set_spindeterminants_psi_left_coef_matrix_values(buffer)
deallocate(buffer)
end
! ---